[gmx-users] the comm_mode
David van der Spoel
spoel at xray.bmc.uu.se
Sun Oct 14 12:13:40 CEST 2007
Dechang Li wrote:
> Dear all,
> There are three options of comm_mode: Linear, Angular and none.
> The option Angular is said that "Remove center of mass translation
> and rotation around the center of mass". Does it mean the option
> Angular remove the translation and rotation BOTH ?
> If I want to do a simulation such as a protein in the explicit
> water, which option would be better? Or it will be the same?
> Thank you for your reply.
linear. angular with PBC will give artifacts
David van der Spoel, Ph.D.
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se spoel at gromacs.org http://folding.bmc.uu.se
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